(3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H21BrN2O4 — CID 98361476

IUPAC(3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1Br
InChIInChI=1S/C25H21BrN2O4/c1-15-8-6-7-11-19(15)27-24(29)21-22(16-12-13-20(31-2)18(26)14-16)28(32-23(21)25(27)30)17-9-4-3-5-10-17/h3-14,21-23H,1-2H3/t21-,22+,23-/m1/s1
InChIKeyYRLAJCYNFMQPET-XPWALMASSA-N
MW493.36 g/mol
LogP4.82
Rot. Bonds4

About (3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98361476) has the molecular formula C25H21BrN2O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98361476
Molecular FormulaC25H21BrN2O4
Molecular Weight493.36 g/mol
Exact Mass492.07
IUPAC Name(3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1Br
InChIInChI=1S/C25H21BrN2O4/c1-15-8-6-7-11-19(15)27-24(29)21-22(16-12-13-20(31-2)18(26)14-16)28(32-23(21)25(27)30)17-9-4-3-5-10-17/h3-14,21-23H,1-2H3/t21-,22+,23-/m1/s1
InChIKeyYRLAJCYNFMQPET-XPWALMASSA-N
XLogP4.82
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27863055
3-(3-bromo-4-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3788810
(3S,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27886744
(3S,3aS,6aS)-3-(3-bromo-4-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98184553
(3S,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98361458
(3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124773700
(3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580763
[4-[(3S,3aS,6aR)-5-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate
CID 100819096
(3R,3aR,6aR)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98347866
(3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6578629
(3R,3aS,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100818928
(3R,3aS,6aR)-3-(2-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7509568

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98361476) is (3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1Br.
What is the InChIKey of (3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is YRLAJCYNFMQPET-XPWALMASSA-N. The full InChI is InChI=1S/C25H21BrN2O4/c1-15-8-6-7-11-19(15)27-24(29)21-22(16-12-13-20(31-2)18(26)14-16)28(32-23(21)25(27)30)17-9-4-3-5-10-17/h3-14,21-23H,1-2H3/t21-,22+,23-/m1/s1.
What are the key properties of (3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 493.36 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98361476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).